2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one

C18H25N4O+ — CID 135617399

IUPAC2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(NC2CC[NH+](Cc3ccccc3)CC2)n1
InChIInChI=1S/C18H24N4O/c1-2-15-12-17(23)21-18(19-15)20-16-8-10-22(11-9-16)13-14-6-4-3-5-7-14/h3-7,12,16H,2,8-11,13H2,1H3,(H2,19,20,21,23)/p+1
InChIKeyBAEGBMLXYHMLOI-UHFFFAOYSA-O
MW313.43 g/mol
LogP0.99
Rot. Bonds5

About 2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one

2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 135617399) has the molecular formula C18H25N4O+ and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one
PubChem CID135617399
Molecular FormulaC18H25N4O+
Molecular Weight313.43 g/mol
Exact Mass313.20
IUPAC Name2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(NC2CC[NH+](Cc3ccccc3)CC2)n1
InChIInChI=1S/C18H24N4O/c1-2-15-12-17(23)21-18(19-15)20-16-8-10-22(11-9-16)13-14-6-4-3-5-7-14/h3-7,12,16H,2,8-11,13H2,1H3,(H2,19,20,21,23)/p+1
InChIKeyBAEGBMLXYHMLOI-UHFFFAOYSA-O
XLogP0.99
TPSA62.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one (CID 135617399) is 2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(NC2CC[NH+](Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is BAEGBMLXYHMLOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O/c1-2-15-12-17(23)21-18(19-15)20-16-8-10-22(11-9-16)13-14-6-4-3-5-7-14/h3-7,12,16H,2,8-11,13H2,1H3,(H2,19,20,21,23)/p+1.
What are the key properties of 2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one?
2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 313.43 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135617399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).